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概要配置情報関連するPDBエントリー

1HO

概要
表記:N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
組成式:C18 H13 F4 N5 O2
電荷:0
化学式量:407.322 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
OpenEye OEToolkits1.7.6N-[3-[(4S)-2-azanyl-5,5-bis(fluoranyl)-4-(fluoranylmethyl)-6H-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF
InChIInChI1.03InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
InChIKeyInChI1.03OIFTUNMTFHXWBX-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.370NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
SMILESCACTVS3.370NC1=N[C](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)F
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)(F)F)CF)F

223532

件を2024-08-07に公開中

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